5LQC

Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	P 32 2 1
Unit cell lengths	50.758, 50.758, 170.215
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.561 - 1.903
R-factor	0.2018
Rwork	0.199
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.740	56.740	1.950
High resolution limit [Å]	1.900	8.510	1.900
Rmerge	0.096	0.027	1.702
Number of reflections	20504
<I/σ(I)>	11.48	35.81	0.82
Completeness [%]	98.4	96.2	89.8
Redundancy	6.5
CC(1/2)	0.999	0.999	0.315

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295	AMMONIUM SULPHATE, CHES, PH 9